N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide

C18H20F2N2 — CID 123853345

IUPACN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide
SMILESCc1cc(C)cc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)c1
InChIInChI=1S/C18H20F2N2/c1-12-8-13(2)10-15(9-12)17(21)22-11-14-4-6-16(7-5-14)18(3,19)20/h4-10H,11H2,1-3H3,(H2,21,22)
InChIKeyICMJKFYMWUHKBE-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.32
Rot. Bonds4

About N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide

N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide (PubChem CID 123853345) has the molecular formula C18H20F2N2 and a molecular weight of 302.37 g/mol. Its IUPAC name is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide
PubChem CID123853345
Molecular FormulaC18H20F2N2
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide
SMILESCc1cc(C)cc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)c1
InChIInChI=1S/C18H20F2N2/c1-12-8-13(2)10-15(9-12)17(21)22-11-14-4-6-16(7-5-14)18(3,19)20/h4-10H,11H2,1-3H3,(H2,21,22)
InChIKeyICMJKFYMWUHKBE-UHFFFAOYSA-N
XLogP4.32
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-phenyl-N'-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide
CID 9901060
(E)-3-phenyl-N'-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide
CID 9922486
(E)-N'-benzyl-3-(3,4-difluorophenyl)prop-2-enimidamide
CID 9943403
N-Phenethyl-benzamidine
CID 12511926
N'-benzylnaphthalene-2-carboximidamide
CID 20706473
Benzamidine, N-benzyl-, hydrochloride
CID 200368
N'-benzyl-3-phenylpropanimidamide
CID 44374420
N-(3,5-Dimethyl-benzyl)-4-trifluoromethyl-benzamidine
CID 44374616
4-Trifluoromethyl-N-(3-trifluoromethyl-benzyl)-benzamidine
CID 44374617
N-benzyl-4-(trifluoromethyl)benzene-1-carboximidamide
CID 44374892
N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride
CID 52944106
N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride
CID 52944975

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide?
The IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide (CID 123853345) is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide.
What is the SMILES notation for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide?
The canonical SMILES for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide is Cc1cc(C)cc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)c1.
What is the InChIKey of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide?
The InChIKey is ICMJKFYMWUHKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2/c1-12-8-13(2)10-15(9-12)17(21)22-11-14-4-6-16(7-5-14)18(3,19)20/h4-10H,11H2,1-3H3,(H2,21,22).
What are the key properties of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide?
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide has a molecular weight of 302.37 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide is sourced from PubChem (CID 123853345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).